5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one

C12H10BrClF4N2O — CID 79644571

IUPAC5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)C(F)(F)C(F)F)c(Br)cc21
InChIInChI=1S/C12H10BrClF4N2O/c1-19-7-3-5(9(14)12(17,18)10(15)16)6(13)4-8(7)20(2)11(19)21/h3-4,9-10H,1-2H3
InChIKeyKALMAHHCAGSXOJ-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.82
Rot. Bonds3

About 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one

5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 79644571) has the molecular formula C12H10BrClF4N2O and a molecular weight of 389.57 g/mol. Its IUPAC name is 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one
PubChem CID79644571
Molecular FormulaC12H10BrClF4N2O
Molecular Weight389.57 g/mol
Exact Mass387.96
IUPAC Name5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)C(F)(F)C(F)F)c(Br)cc21
InChIInChI=1S/C12H10BrClF4N2O/c1-19-7-3-5(9(14)12(17,18)10(15)16)6(13)4-8(7)20(2)11(19)21/h3-4,9-10H,1-2H3
InChIKeyKALMAHHCAGSXOJ-UHFFFAOYSA-N
XLogP3.82
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one (CID 79644571) is 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Cl)C(F)(F)C(F)F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KALMAHHCAGSXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF4N2O/c1-19-7-3-5(9(14)12(17,18)10(15)16)6(13)4-8(7)20(2)11(19)21/h3-4,9-10H,1-2H3.
What are the key properties of 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 389.57 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-chloro-2,2,3,3-tetrafluoropropyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 79644571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).